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Attempts to the Calculation of the Chemical Shift with Especial Consideration of the Paramagnetic Term The calculation of the paramagnetic term according to the Pople formalism of the chemical shift is expanded. The hitherto constant value of the energy gap between the ground state and the excited states is replaced by the value of the lowest lying excitation. This leads to a remarkably better differentiation of the paramagnetic terms of different compounds. The influence is shown on ethane, ethene and ethine.

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Zur Berechnung der chemischen Verschiebung unter besonderer Berücksichtigung des paramagnetischen Terms / Attempts to the Calculation of the Chemical Shift with Especial Consideration of the Paramagnetic Term